Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzene+ (C6H6+)

Molecular Formula	C6H6+
Mass	78.046950 u.
InChIKey	HAIIYTFJFNJWGT-UHFFFAOYSA-N
InChI	1S/C6H6/c1-2-4-6-5-3-1/h1-6H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C6H6+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-231.965527

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.192221 b
0.178016 c
0.092423

Task: FREQUENCIES C6H6+/1 DFT+D/B3LYP/D95V**